N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide

C21H26N2O3 — CID 90328848

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide
SMILESCC(O)(C(=O)NCC(O)CN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-21(26,18-9-3-2-4-10-18)20(25)22-13-19(24)15-23-12-11-16-7-5-6-8-17(16)14-23/h2-10,19,24,26H,11-15H2,1H3,(H,22,25)
InChIKeyUAUJRFVBLCHICW-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.43
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide (PubChem CID 90328848) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide
PubChem CID90328848
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide
SMILESCC(O)(C(=O)NCC(O)CN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-21(26,18-9-3-2-4-10-18)20(25)22-13-19(24)15-23-12-11-16-7-5-6-8-17(16)14-23/h2-10,19,24,26H,11-15H2,1H3,(H,22,25)
InChIKeyUAUJRFVBLCHICW-UHFFFAOYSA-N
XLogP1.43
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide (CID 90328848) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide is CC(O)(C(=O)NCC(O)CN1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide?
The InChIKey is UAUJRFVBLCHICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(26,18-9-3-2-4-10-18)20(25)22-13-19(24)15-23-12-11-16-7-5-6-8-17(16)14-23/h2-10,19,24,26H,11-15H2,1H3,(H,22,25).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide has a molecular weight of 354.45 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-hydroxy-2-phenylpropanamide is sourced from PubChem (CID 90328848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).